benzyl N-[1-(dimethylamino)-3-(1-methylcyclohexyl)propan-2-yl]carbamate;1-N,1-N-dimethyl-3-(1-methylcyclohexyl)propane-1,2-diamine

C32H58N4O2 — CID 91098268

IUPACbenzyl N-[1-(dimethylamino)-3-(1-methylcyclohexyl)propan-2-yl]carbamate;1-N,1-N-dimethyl-3-(1-methylcyclohexyl)propane-1,2-diamine
SMILESCN(C)CC(CC1(C)CCCCC1)NC(=O)OCc1ccccc1.CN(C)CC(N)CC1(C)CCCCC1
InChIInChI=1S/C20H32N2O2.C12H26N2/c1-20(12-8-5-9-13-20)14-18(15-22(2)3)21-19(23)24-16-17-10-6-4-7-11-17;1-12(7-5-4-6-8-12)9-11(13)10-14(2)3/h4,6-7,10-11,18H,5,8-9,12-16H2,1-3H3,(H,21,23);11H,4-10,13H2,1-3H3
InChIKeyAFYLLHRFEOQTCH-UHFFFAOYSA-N
MW530.84 g/mol
LogP6.44
Rot. Bonds11

About benzyl N-[1-(dimethylamino)-3-(1-methylcyclohexyl)propan-2-yl]carbamate;1-N,1-N-dimethyl-3-(1-methylcyclohexyl)propane-1,2-diamine

benzyl N-[1-(dimethylamino)-3-(1-methylcyclohexyl)propan-2-yl]carbamate;1-N,1-N-dimethyl-3-(1-methylcyclohexyl)propane-1,2-diamine (PubChem CID 91098268) has the molecular formula C32H58N4O2 and a molecular weight of 530.84 g/mol. Its IUPAC name is benzyl N-[1-(dimethylamino)-3-(1-methylcyclohexyl)propan-2-yl]carbamate;1-N,1-N-dimethyl-3-(1-methylcyclohexyl)propane-1,2-diamine.

Molecular Properties

Compound Namebenzyl N-[1-(dimethylamino)-3-(1-methylcyclohexyl)propan-2-yl]carbamate;1-N,1-N-dimethyl-3-(1-methylcyclohexyl)propane-1,2-diamine
PubChem CID91098268
Molecular FormulaC32H58N4O2
Molecular Weight530.84 g/mol
Exact Mass530.46
IUPAC Namebenzyl N-[1-(dimethylamino)-3-(1-methylcyclohexyl)propan-2-yl]carbamate;1-N,1-N-dimethyl-3-(1-methylcyclohexyl)propane-1,2-diamine
SMILESCN(C)CC(CC1(C)CCCCC1)NC(=O)OCc1ccccc1.CN(C)CC(N)CC1(C)CCCCC1
InChIInChI=1S/C20H32N2O2.C12H26N2/c1-20(12-8-5-9-13-20)14-18(15-22(2)3)21-19(23)24-16-17-10-6-4-7-11-17;1-12(7-5-4-6-8-12)9-11(13)10-14(2)3/h4,6-7,10-11,18H,5,8-9,12-16H2,1-3H3,(H,21,23);11H,4-10,13H2,1-3H3
InChIKeyAFYLLHRFEOQTCH-UHFFFAOYSA-N
XLogP6.44
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.84
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R)-2-methyl-3-(1-methylcyclohexyl)propanoate
CID 122394033
benzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate
CID 122394034
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
benzyl N-[1-(1-hydroxycyclohexyl)-3-phenylpropyl]carbamate
CID 14974102
benzyl N-[(3R)-3-amino-4-cyclohexylbutan-2-yl]carbamate
CID 67190825
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium
CID 13393135
benzyl N-(1-cyclohexylpent-4-en-2-yl)carbamate
CID 11109408
benzyl N-[(1-aminocycloheptyl)methyl]carbamate
CID 66523425
benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride
CID 45072684
benzyl N-[1-(2,2-dimethylcyclopropyl)ethyl]carbamate
CID 130791608

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(dimethylamino)-3-(1-methylcyclohexyl)propan-2-yl]carbamate;1-N,1-N-dimethyl-3-(1-methylcyclohexyl)propane-1,2-diamine?
The IUPAC name of benzyl N-[1-(dimethylamino)-3-(1-methylcyclohexyl)propan-2-yl]carbamate;1-N,1-N-dimethyl-3-(1-methylcyclohexyl)propane-1,2-diamine (CID 91098268) is benzyl N-[1-(dimethylamino)-3-(1-methylcyclohexyl)propan-2-yl]carbamate;1-N,1-N-dimethyl-3-(1-methylcyclohexyl)propane-1,2-diamine.
What is the SMILES notation for benzyl N-[1-(dimethylamino)-3-(1-methylcyclohexyl)propan-2-yl]carbamate;1-N,1-N-dimethyl-3-(1-methylcyclohexyl)propane-1,2-diamine?
The canonical SMILES for benzyl N-[1-(dimethylamino)-3-(1-methylcyclohexyl)propan-2-yl]carbamate;1-N,1-N-dimethyl-3-(1-methylcyclohexyl)propane-1,2-diamine is CN(C)CC(CC1(C)CCCCC1)NC(=O)OCc1ccccc1.CN(C)CC(N)CC1(C)CCCCC1.
What is the InChIKey of benzyl N-[1-(dimethylamino)-3-(1-methylcyclohexyl)propan-2-yl]carbamate;1-N,1-N-dimethyl-3-(1-methylcyclohexyl)propane-1,2-diamine?
The InChIKey is AFYLLHRFEOQTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2.C12H26N2/c1-20(12-8-5-9-13-20)14-18(15-22(2)3)21-19(23)24-16-17-10-6-4-7-11-17;1-12(7-5-4-6-8-12)9-11(13)10-14(2)3/h4,6-7,10-11,18H,5,8-9,12-16H2,1-3H3,(H,21,23);11H,4-10,13H2,1-3H3.
What are the key properties of benzyl N-[1-(dimethylamino)-3-(1-methylcyclohexyl)propan-2-yl]carbamate;1-N,1-N-dimethyl-3-(1-methylcyclohexyl)propane-1,2-diamine?
benzyl N-[1-(dimethylamino)-3-(1-methylcyclohexyl)propan-2-yl]carbamate;1-N,1-N-dimethyl-3-(1-methylcyclohexyl)propane-1,2-diamine has a molecular weight of 530.84 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(dimethylamino)-3-(1-methylcyclohexyl)propan-2-yl]carbamate;1-N,1-N-dimethyl-3-(1-methylcyclohexyl)propane-1,2-diamine is sourced from PubChem (CID 91098268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).