N-methyl-N'-[[(2S)-2-[[4-(pentylamino)butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine

C19H42N4 — CID 145475457

IUPACN-methyl-N'-[[(2S)-2-[[4-(pentylamino)butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine
SMILESCCCCCNCCCCNC[C@H]1CC1CNCCCCNC
InChIInChI=1S/C19H42N4/c1-3-4-5-11-21-12-8-9-14-23-17-19-15-18(19)16-22-13-7-6-10-20-2/h18-23H,3-17H2,1-2H3/t18?,19-/m1/s1
InChIKeyDZQDUZQXDJFAAW-MUMRKEEXSA-N
MW326.57 g/mol
LogP2.36
Rot. Bonds18

About N-methyl-N'-[[(2S)-2-[[4-(pentylamino)butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine

N-methyl-N'-[[(2S)-2-[[4-(pentylamino)butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine (PubChem CID 145475457) has the molecular formula C19H42N4 and a molecular weight of 326.57 g/mol. Its IUPAC name is N-methyl-N'-[[(2S)-2-[[4-(pentylamino)butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-methyl-N'-[[(2S)-2-[[4-(pentylamino)butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine
PubChem CID145475457
Molecular FormulaC19H42N4
Molecular Weight326.57 g/mol
Exact Mass326.34
IUPAC NameN-methyl-N'-[[(2S)-2-[[4-(pentylamino)butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine
SMILESCCCCCNCCCCNC[C@H]1CC1CNCCCCNC
InChIInChI=1S/C19H42N4/c1-3-4-5-11-21-12-8-9-14-23-17-19-15-18(19)16-22-13-7-6-10-20-2/h18-23H,3-17H2,1-2H3/t18?,19-/m1/s1
InChIKeyDZQDUZQXDJFAAW-MUMRKEEXSA-N
XLogP2.36
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.57
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[[(1S,2S)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methyl]-N-methylbutane-1,4-diamine
CID 71064547
N'-[[2-[[4-(decylamino)butylamino]methyl]cyclopropyl]methyl]-N-ethylbutane-1,4-diamine
CID 69170913
N-ethyl-N'-[[2-[(heptylamino)methyl]cyclopropyl]methyl]butane-1,4-diamine
CID 71166362
N-ethyl-N'-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine
CID 11073198
N'-dodecyl-N-methylpropane-1,3-diamine
CID 19812622
N'-hexadecyl-N-methylpropane-1,3-diamine
CID 46736042
N-methyl-6-[2-[6-(methylamino)hexyl]-4,5-dioctylcyclohexyl]hexan-1-amine
CID 70916013
N-methyltriacontan-1-amine
CID 19840895
N'-[[2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine
CID 23590154
N-[6-[(1S,2R)-2-[6-(ethylamino)hexyl]cyclopropyl]hexyl]undecan-1-amine
CID 58260275
N-hexylhexan-1-amine;N-methylmethanamine
CID 157403903
N-(cyclopropylmethyl)pentan-1-amine
CID 28566810

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[[(2S)-2-[[4-(pentylamino)butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine?
The IUPAC name of N-methyl-N'-[[(2S)-2-[[4-(pentylamino)butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine (CID 145475457) is N-methyl-N'-[[(2S)-2-[[4-(pentylamino)butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine.
What is the SMILES notation for N-methyl-N'-[[(2S)-2-[[4-(pentylamino)butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine?
The canonical SMILES for N-methyl-N'-[[(2S)-2-[[4-(pentylamino)butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine is CCCCCNCCCCNC[C@H]1CC1CNCCCCNC.
What is the InChIKey of N-methyl-N'-[[(2S)-2-[[4-(pentylamino)butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine?
The InChIKey is DZQDUZQXDJFAAW-MUMRKEEXSA-N. The full InChI is InChI=1S/C19H42N4/c1-3-4-5-11-21-12-8-9-14-23-17-19-15-18(19)16-22-13-7-6-10-20-2/h18-23H,3-17H2,1-2H3/t18?,19-/m1/s1.
What are the key properties of N-methyl-N'-[[(2S)-2-[[4-(pentylamino)butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine?
N-methyl-N'-[[(2S)-2-[[4-(pentylamino)butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine has a molecular weight of 326.57 g/mol, XLogP of 2.36, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[[(2S)-2-[[4-(pentylamino)butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine is sourced from PubChem (CID 145475457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).