3-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]butan-1-ol

C14H25N3O — CID 83177263

IUPAC3-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]butan-1-ol
SMILESCC(CCO)NC(CN)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H25N3O/c1-11(8-9-18)16-14(10-15)12-4-6-13(7-5-12)17(2)3/h4-7,11,14,16,18H,8-10,15H2,1-3H3
InChIKeyVLGDNTSNVOCDHM-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.11
Rot. Bonds7

About 3-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]butan-1-ol

3-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]butan-1-ol (PubChem CID 83177263) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]butan-1-ol.

Molecular Properties

Compound Name3-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]butan-1-ol
PubChem CID83177263
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name3-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]butan-1-ol
SMILESCC(CCO)NC(CN)c1ccc(N(C)C)cc1
InChIInChI=1S/C14H25N3O/c1-11(8-9-18)16-14(10-15)12-4-6-13(7-5-12)17(2)3/h4-7,11,14,16,18H,8-10,15H2,1-3H3
InChIKeyVLGDNTSNVOCDHM-UHFFFAOYSA-N
XLogP1.11
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(dimethylamino)phenyl]-N-propan-2-ylethane-1,2-diamine
CID 62066969
3-[[2-amino-1-(4-methoxyphenyl)ethyl]amino]butan-1-ol
CID 83177620
3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol
CID 83176796
1-[4-(dimethylamino)phenyl]-N-(1-phenylethyl)ethane-1,2-diamine
CID 65193818
5-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]pentan-1-ol
CID 107317121
3-[[2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)ethyl]amino]butan-1-ol
CID 83176800
4-(1-aminopropan-2-yl)-N,N-dimethylaniline
CID 60965190
1-[4-(dimethylamino)phenyl]-N-phenylethane-1,2-diamine
CID 65380712
3-[[2-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]amino]butan-1-ol
CID 83176675
3-[[2-amino-1-(2-cyclopropylphenyl)ethyl]amino]butan-1-ol
CID 83177751
3-[[2-amino-1-(1-benzothiophen-3-yl)ethyl]amino]butan-1-ol
CID 83176448
N-butan-2-yl-1-[4-(difluoromethyl)phenyl]ethane-1,2-diamine
CID 115524378

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]butan-1-ol?
The IUPAC name of 3-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]butan-1-ol (CID 83177263) is 3-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]butan-1-ol.
What is the SMILES notation for 3-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]butan-1-ol?
The canonical SMILES for 3-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]butan-1-ol is CC(CCO)NC(CN)c1ccc(N(C)C)cc1.
What is the InChIKey of 3-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]butan-1-ol?
The InChIKey is VLGDNTSNVOCDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-11(8-9-18)16-14(10-15)12-4-6-13(7-5-12)17(2)3/h4-7,11,14,16,18H,8-10,15H2,1-3H3.
What are the key properties of 3-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]butan-1-ol?
3-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]butan-1-ol has a molecular weight of 251.37 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]butan-1-ol is sourced from PubChem (CID 83177263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).