N,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine

C14H20Cl2N2O3 — CID 57448093

IUPACN,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine
SMILESO=[N+]([O-])c1cccc(OCCCCN(CCCl)CCCl)c1
InChIInChI=1S/C14H20Cl2N2O3/c15-6-9-17(10-7-16)8-1-2-11-21-14-5-3-4-13(12-14)18(19)20/h3-5,12H,1-2,6-11H2
InChIKeyPWJYDORDOKHVHS-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.53
Rot. Bonds11

About N,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine

N,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine (PubChem CID 57448093) has the molecular formula C14H20Cl2N2O3 and a molecular weight of 335.23 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine
PubChem CID57448093
Molecular FormulaC14H20Cl2N2O3
Molecular Weight335.23 g/mol
Exact Mass334.09
IUPAC NameN,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine
SMILESO=[N+]([O-])c1cccc(OCCCCN(CCCl)CCCl)c1
InChIInChI=1S/C14H20Cl2N2O3/c15-6-9-17(10-7-16)8-1-2-11-21-14-5-3-4-13(12-14)18(19)20/h3-5,12H,1-2,6-11H2
InChIKeyPWJYDORDOKHVHS-UHFFFAOYSA-N
XLogP3.53
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
3-(3-nitrophenoxy)-N,N-dipropylpropan-1-amine
CID 22012920
1-nitro-3-octoxybenzene
CID 3442932
N',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine
CID 2966104
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946
1-nitro-3-pent-4-enoxybenzene
CID 11183362
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
N'-[2-(3-nitrophenoxy)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120872158
2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene
CID 52617910
4-(3-nitrophenoxy)butan-2-one
CID 60693072
1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene
CID 39376854
1-(2-ethylsulfanylethoxy)-3-nitrobenzene
CID 60542074

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine?
The IUPAC name of N,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine (CID 57448093) is N,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine.
What is the SMILES notation for N,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine?
The canonical SMILES for N,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine is O=[N+]([O-])c1cccc(OCCCCN(CCCl)CCCl)c1.
What is the InChIKey of N,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine?
The InChIKey is PWJYDORDOKHVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2O3/c15-6-9-17(10-7-16)8-1-2-11-21-14-5-3-4-13(12-14)18(19)20/h3-5,12H,1-2,6-11H2.
What are the key properties of N,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine?
N,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine has a molecular weight of 335.23 g/mol, XLogP of 3.53, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine is sourced from PubChem (CID 57448093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).